3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole

C8H11N5 — CID 18726637

IUPAC3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole
SMILESCc1nnc(-c2cn(C)cn2)n1C
InChIInChI=1S/C8H11N5/c1-6-10-11-8(13(6)3)7-4-12(2)5-9-7/h4-5H,1-3H3
InChIKeyTZILSYIWHIWASH-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.52
Rot. Bonds1

About 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole

3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole (PubChem CID 18726637) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole
PubChem CID18726637
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole
SMILESCc1nnc(-c2cn(C)cn2)n1C
InChIInChI=1S/C8H11N5/c1-6-10-11-8(13(6)3)7-4-12(2)5-9-7/h4-5H,1-3H3
InChIKeyTZILSYIWHIWASH-UHFFFAOYSA-N
XLogP0.52
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole (CID 18726637) is 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole is Cc1nnc(-c2cn(C)cn2)n1C.
What is the InChIKey of 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole?
The InChIKey is TZILSYIWHIWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-6-10-11-8(13(6)3)7-4-12(2)5-9-7/h4-5H,1-3H3.
What are the key properties of 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole?
3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole has a molecular weight of 177.21 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 18726637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).